(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol

C23H33F13O6 — CID 25188293

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H33F13O6/c24-18(25,19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36)10-8-6-4-2-1-3-5-7-9-11-41-17-16(40)15(39)14(38)13(12-37)42-17/h13-17,37-40H,1-12H2/t13-,14-,15+,16-,17-/m1/s1
InChIKeyBQULCOXSLBPMGN-NQNKBUKLSA-N
MW652.48 g/mol
LogP5.44
Rot. Bonds18

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol (PubChem CID 25188293) has the molecular formula C23H33F13O6 and a molecular weight of 652.48 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol
PubChem CID25188293
Molecular FormulaC23H33F13O6
Molecular Weight652.48 g/mol
Exact Mass652.21
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H33F13O6/c24-18(25,19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36)10-8-6-4-2-1-3-5-7-9-11-41-17-16(40)15(39)14(38)13(12-37)42-17/h13-17,37-40H,1-12H2/t13-,14-,15+,16-,17-/m1/s1
InChIKeyBQULCOXSLBPMGN-NQNKBUKLSA-N
XLogP5.44
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.48
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol
CID 25188031
(2R,3R,4S,5R,6R)-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122386719
(2S)-2-[(2S,3R,4R,5R)-5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 18391343
2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
CID 10372830
(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 102071900
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4,5-triol
CID 87575557
(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145097816
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol (CID 25188293) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol?
The InChIKey is BQULCOXSLBPMGN-NQNKBUKLSA-N. The full InChI is InChI=1S/C23H33F13O6/c24-18(25,19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36)10-8-6-4-2-1-3-5-7-9-11-41-17-16(40)15(39)14(38)13(12-37)42-17/h13-17,37-40H,1-12H2/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol has a molecular weight of 652.48 g/mol, XLogP of 5.44, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol is sourced from PubChem (CID 25188293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).